Selective complexation of alkali metal ions and nanotubular cyclopeptides: a DFT study

A density functional theory based on interaction of alkali metal cations (Li⁺, Na⁺, K⁺, Rb⁺ and Cs⁺) with cyclic peptides constructed from 3 or 4 alanine molecule (CyAla3 and CyAla4), has been investigated using mixed basis set (C, H, O, Li⁺, Na⁺ and K⁺ using 6-31+G(d), and the heavier cations: Rb⁺ and Cs⁺ using LANL2DZ). The minimum energy structures, binding energies, and various thermodynamic parameters of free ligands and their metal cations complexes have been determined with B3LYP and CAM-B3LYP functionals. The order of interaction energies were found to be Li⁺ > K⁺ > Na⁺ > Rb⁺ > Cs⁺ and Li⁺ > Na⁺ > K⁺ ? Rb⁺ > Cs⁺, calculated at CAM-B3LYP level for the M/CyAla3 and M/CyAla4 complexes, respectively. Their selectivity trend shows that the highest cation selectivity for Li⁺ over other alkali metal ions has been achieved on the basis of thermodynamic analysis. The main types of driving force host–guest interactions are investigated, the electron-donating O offers lone pair electrons to the contacting LP* of alkali metal cations.     

Evaluation of the antioxidant and anti-inflammatory activities of solvent extracts of Tricholepis chaetolepis (Boiss) Rech. f. whole plant

Abstract

The whole plant, Tricholepis chaetolepis, powder was investigated using proximate and fluorescence analysis along with determining the extractive values. Total phenolics, flavonoids and total protein contents of n-hexane, chloroform and methanolic extracts of the whole plant were also determined. The anti-diabetic activity of all the three extracts of the plant was determined by in vitro alpha-amylase inhibition assay. The anti-oxidant potential was evaluated using Phosophomolybdenum and DPPH methods. The anti-inflammatory potential of all extracts were determined by carrageenan-induced rat paw oedema model. The evaluation of the plant extracts exhibited the anti-diabetic, anti-oxidant, and anti-inflammatory activities in dose dependent fashion. The research concludes that Tricholepis chaetolepis extracts contain phenol, flavonoids, and tannins that show observable anti-oxidant and anti-diabetic potential. It is also concluded that the methanol extract of the plant showed the maximum effect against inflammation induced by carrageenan in rat paw oedema as compared with n-hexane and chloroform extracts.     

Issue Information ‐ TOC

Numerical modeling of multiphase flow generally requires a special procedure at the solid wall in order to be consistent with Young's law for static contact angles. The standard approach in the lattice Boltzmann method, which consists of imposing fictive densities at the solid lattice sites, is shown to be deficient for this task. Indeed, fictive mass transfer along the boundary could happen and potentially spoil the numerical results. In particular, when the contact angle is less than 90 degrees, the deficiencies of the standard model are major. Various videos that demonstrate this behavior are provided (Supporting Information). A new approach is proposed and consists of directly imposing the contact angle at the boundaries in much the same way as Dirichlet boundary conditions are generally imposed. The proposed method is able to retrieve analytical solutions for static contact angles in the case of straight and curved boundaries even when variable density and viscosity ratios between the phases are considered. Although the proposed wetting boundary condition is shown to significantly improve the numerical results for one particular class of lattice Boltzmann model, it is believed that other lattice Boltzmann multiphase schemes could also benefit from the underlying ideas of the proposed method. The proposed algorithm is two‐dimensional, and the D2Q9 lattice is used. Copyright © 2016 John Wiley & Sons, Ltd.     

APPROXIMATING COMMON FIXED POINTS OF NEARLY ASYMPTOTICALLY NONEXPANSIVE MAPPINGS

We use an iteration scheme to approximate common fixed points of nearly asymptotically nonexpansive mappings.We generalize corresponding theorems of [1] to the case of two nearly asymptotically nonexpansive mappings and those of [9] not only to a larger class of mappings but also with better rate of convergence.     

Form of multicomponent Fickian diffusion coefficients matrix

The form of multicomponent Fickian diffusion coefficients matrix in thermodynamically stable mixtures is established based on the form of phenomenological coefficients and thermodynamic factors. While phenomenological coefficients form a symmetric positive definite matrix, the determinant of thermodynamic factors matrix is positive. As a result, the Fickian diffusion coefficients matrix has a positive determinant, but its elements — including diagonal elements — can be negative. Comprehensive survey of reported diffusion coefficients data for ternary and quaternary mixtures, confirms that invariably the determinant of the Fickian diffusion coefficients matrix is positive.     

Static Headspace GC/MS Method for Determination of Methanol and Ethanol Contents,as the Degradation Markers of Solid Insulation Systems of Power Transformers

Methanol in insulating oil has been proposed as a new marker for condition assessment of the solid insulation system of power transformers. In the current work, as a first step of using the new marker, an analytical static headspace gas chromatography/mass spectrometry method has been developed, optimized, and validated to measure methanol and ethanol contents in the insulating mineral oil. The analyzing setup consists of a 6890 N gas chromatograph equipped with a 5973 network mass spectrometer (MS) in the absence of a costly headspace autosampler, and the chromatography separation was performed on a 60 m × 320 µm × 0.5 µm VF-WAXms GC column. Calibration curves have been provided using several concentrations of the alcohols, and also limit of detection (LOD), limit of quantification (LOQ), and relative standard deviation percentage (RSD%) have been determined.